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Compound Detail

CHEMBL2380385

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O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380385
Phase Preclinical
Structure Type MOL
InChI Key KLNYLDYPZCWDDA-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.23
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2S
MW 310.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.30

Activity Summary

Ki 6 meas. best 7.09
IC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.75 7.75 17.6 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.37 7.37 42.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.09 7.09 80.9 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.99 6.99 103.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.44 6.44 365.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.41 6.41 390.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.38 6.38 422.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 17.6 nM 7.75 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Amine oxidase [flavin-containing] B IC50 = 42.7 nM 7.37 Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... 23631427
Adenosine receptor A2a Ki = 80.9 nM 7.09 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 23631427
Adenosine receptor A2a Ki = 103.0 nM 6.99 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 23631427
Adenosine receptor A2b Ki = 365.0 nM 6.44 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 23631427
Adenosine receptor A3 Ki = 390.0 nM 6.41 Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... 23631427
Adenosine receptor A1 Ki = 422.0 nM 6.38 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23631427
Adenosine receptor A1 Ki = 1050.0 nM 5.98 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23631427

Literature References

PubMed DOI Target Context # Activities
23631427 10.1021/jm400336x Unchecked 4
23631427 10.1021/jm400336x Amine oxidase [flavin-containing] B 3
23631427 10.1021/jm400336x Adenosine receptor A2a 2
23631427 10.1021/jm400336x Adenosine receptor A1 2
23631427 10.1021/jm400336x Adenosine receptor A3 1
23631427 10.1021/jm400336x Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine